beta-D-Glucopyranosiduronic acid, (3beta,16alpha)-28-[(O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-xylopyranosyl-(1-->3)-O-[beta-D-xylopyranosyl-(1-->4)]-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-alpha-L-arabinopyranosyl)oxy]-16-hydroxy-28-oxoolean-12-en-3-yl

Details

• Internal ID: aa97e9f2-bca9-4ed7-8d26-9beec6ccaf14
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)O)O)O)O)C)(C)C)O)O)O)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(CO1)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)C)(C)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
• InChI: InChI=1S/C63H100O31/c1-23-45(89-51-40(75)34(69)26(65)20-83-51)47(91-52-43(78)46(28(67)22-84-52)90-53-41(76)37(72)36(71)29(19-64)87-53)44(79)55(86-23)93-49-35(70)27(66)21-85-56(49)94-57(82)63-16-15-58(2,3)17-25(63)24-9-10-31-60(6)13-12-33(88-54-42(77)38(73)39(74)48(92-54)50(80)81)59(4,5)30(60)11-14-61(31,7)62(24,8)18-32(63)68/h9,23,25-49,51-56,64-79H,10-22H2,1-8H3,(H,80,81)/t23-,25-,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49+,51-,52-,53-,54+,55-,56-,60-,61+,62+,63+/m0/s1
• InChI Key: FYEQTPKVWSYEIB-YEJLAZRBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₀O₃₁
• Molecular Weight: 1353.40 g/mol
• Exact Mass: 1352.6248564 g/mol
• Topological Polar Surface Area (TPSA): 489.00 Ų
• XlogP: -1.90

Synonyms

• 252979-60-5
• beta-D-Glucopyranosiduronic acid, (3beta,16alpha)-28-[(O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-xylopyranosyl-(1-->3)-O-[beta-D-xylopyranosyl-(1-->4)]-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-alpha-L-arabinopyranosyl)oxy]-16-hydroxy-28-oxoolean-12-en-3-yl

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.13%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.05%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.08%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.97%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.60%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.40%	89.00%
CHEMBL5028	O14672	ADAM10	85.22%	97.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.76%	89.44%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.06%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.47%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.22%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.07%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.74%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	80.17%	95.93%

Plants that contains it

• Cucurbita foetidissima

Cross-Links

• PubChem: 10701656
• LOTUS: LTS0217606
• wikiData: Q105004441